Information card for entry 7707470

Structure parameters

• Formula: C27 H20 B D6 F10 N O
• Calculated formula: C27 H20 B D6 F10 N O
• SMILES: Fc1c(c(F)c(F)c(F)c1F)[BH](O[NH+]1C(CCCC1(C)C)(C)C)c1c(F)c(F)c(F)c(F)c1F.c1([2H])c([2H])c([2H])c([2H])c([2H])c1[2H]
• Title of publication: B-H and O-H bonds activation <i>via</i> a single electron transfer of frustrated radical pairs.
• Authors of publication: Pan, Yanlin; Cui, Jie; Wei, Yongliang; Xu, Zhaochao; Wang, Tongdao
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 25
• Pages of publication: 8947 - 8954
• a: 11.2409 ± 0.0001 Å
• b: 11.7688 ± 0.0001 Å
• c: 12.1232 ± 0.0001 Å
• α: 63.9275 ± 0.0005°
• β: 81.7456 ± 0.0005°
• γ: 65.3098 ± 0.0005°
• Cell volume: 1307.32 ± 0.02 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No